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CAS 621-51-2 3-ETHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 621-51-2

3-ETHOXYBENZOIC ACID

  • Product code: SSC-171156
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 621-51-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

621-51-2 / 3-ethoxybenzoic acid

Standard CAS: 621-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
621-51-2
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
InChI
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
DTFQMPQJMDEWKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.57
TPSA
46.53

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
2.4
Consensus LogP
1.92
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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